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The possible geometrical and electronic structures of (OsnN)0,(n=16) clusters are optimized by using the density functional theory (B3LYP) at the LANL2DZ level. For the ground state structures of (OsnN)0,(n=16) clusters, The magnetic properties, the natural bond orbit (NBO), the spectrum and the aromatic characteristics are analyzed. The calculated results show that the magnetic moment of OsnN- cluster is quenched at n=1 and 5. Reversed ferromagnetic coupling between Os atom and N atom takes place in Os2N and Os4N0, clusters. The NBO charge distribution of clusters depends on the relative position of the atom, for example, the charge transfer happening to N atoms in the endpoint is more obvious than that happening to the N atoms in the middle. There are obvious vibration peaks in IR and Raman spectra of (OsnN)0,(n=16) clusters. The aromaticity of Os5N- cluster is the strongest.
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Keywords:
- OsnN0,(n=16) clusters /
- electronic structure /
- spectrum properties /
- density functional theory
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[38] Zhang X R, Cui Y N, Hong L L 2009 Comput. Theor. Nanosci. 6 640 -
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[1] Feng C J, Xue Y H, Zhang X Y, Zhang X C 2009 Chin. Phys. B 18 1436
[2] Zhao L X, Feng X J, Cao T T, Liang X, Luo Y H 2009 Chin. Phys. B 18 2709
[3] [4] [5] Gu J, Wang S Y, Gou B C 2009 Acta Phys. Sin. 58 3338 (in Chinese)[顾 娟、 王山鹰、 苟秉聪 2009 物理学报 58 3338]
[6] Zhang X R, Ding X L, Yang J L 2005 Int. J. Mod. Phys. B 1517 2427
[7] [8] Zhang X R, Ding X L, Dai B, Yang J L 2005 J. Mol. Struct.: Theorchem. 757 113
[9] [10] Zhang X R, Ding X L, Fu Q, Yang J L 2008 J. Mol. Struct.: Theorchem. 867 17
[11] [12] [13] Yang J, Wang N Y, Zhu D J, Chen X, Deng K M, Xiao C Y 2009 Acta Phys. Sin. 58 3112 (in Chinese) [杨 剑、 王倪颖、 朱冬玖、 陈 宣、 邓开明、 肖传云 2009 物理学报 58 3112]
[14] [15] Li X B, Wang H Y, Luo J S, Wu W D, Tang Y J 2009 Acta Phys. Sin. 58 6134 (in Chinese) [李喜波、 王红艳、 罗江山、 吴卫东、唐永建 2009 物理学报 58 6134]
[16] Jin R, Chen X H 2010 Acta Phys. Sin. 59 6955 (in Chinese) [金 蓉、 谌晓洪 2010 物理学报 59 6955]
[17] [18] [19] Chen Z G, Xie Z, Li Y C, Ma Q M, Liu Y 2010 Chin. Phys. B 19 043102
[20] [21] Lu Z H, Cao J X 2008 Chin. Phys. B 17 3336
[22] [23] Li X B, Wang H Y, Luo J S, Guo Y D, Wu W D, Tang Y J 2009 Chin. Phys. B 18 3414
[24] [25] Zheng J C 2005 Phys. Rev. B 72 052105
[26] [27] Huang Y Z, Yang S Y, Li X Y 2003 Chin. J. Chem. Phys. 16 440 (in Chinese)[黄一枝、 杨胜勇、 李象远 2003 化学物理学报 16 440]
[28] [29] Liang Y C, Guo W L, Fang Z 2007 Acta Phys. Sin. 56 4847 (in Chinese) [梁拥成、 郭万林、 方 忠 2007 物理学报 56 4847]
[30] [31] Cumberland R W, Weinberger M B, Gilman J J, Clark S M, Tolbert S H, Kaner R B 2005 J. Am. Chem. Soc. 127 7264
[32] Xie X G 1999 Ph. D. Dissertation (Changchun: Jilin University) (in Chinese) [谢小光 1999 博士学位论文 (长春: 吉林大学)]
[33] [34] [35] Zhang X R, Zhang W 2009 J. Jiangsu Univ. Sci. Technol. 23 183 (in Chinese) [张秀荣、 张 伟 2009 江苏科技大学学报 23 183]
[36] [37] Zhang X R, Wu L Q, Kong Z L, Tang H S 2011 Acta Phys. Sin. 60 053601 (in Chinese) [张秀荣、 吴礼清、康张李、唐会帅 2011 物理学报 60 053601]
[38] Zhang X R, Cui Y N, Hong L L 2009 Comput. Theor. Nanosci. 6 640 -
[39] [40] Jiao H J, Schleyer P R, Mo Y R 1997 J. Am. Chem. Soc. 119 7075
[41] [42] Schleyer P R, Maeker C, Dransfeld A 1996 J. Am. Chem. Soc. 118 6317
[43] [44] [45] Zhang X R, Gao C H, Wu L Q, Tang H S 2010 Acta Phys. Sin. 59 5429 (in Chinese) [张秀荣、 高丛花、 吴礼清、 唐会帅 2010 物理学报 59 5429]
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